3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid

C13H18N2O3 — CID 82323624

IUPAC3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)C(=O)N(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C13H18N2O3/c1-10(2)13(18)15(8-5-12(16)17)9-11-3-6-14-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyDQVCYPUKOQHRNH-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.54
Rot. Bonds6

About 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid

3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 82323624) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID82323624
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)C(=O)N(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C13H18N2O3/c1-10(2)13(18)15(8-5-12(16)17)9-11-3-6-14-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyDQVCYPUKOQHRNH-UHFFFAOYSA-N
XLogP1.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331
methyl 3-[[(2R)-2-aminopropanoyl]-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
CID 120873027
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82329113
methyl 3-[(2-amino-3-methoxypropanoyl)-(pyridin-4-ylmethyl)amino]propanoate;hydrochloride
CID 120992116
6-[ethyl(pyridin-4-ylmethyl)amino]-6-oxohexanoic acid
CID 54876323
2-bromo-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
CID 107904597
3-[ethyl(pyridin-4-ylmethylcarbamoyl)amino]propanoic acid
CID 61194015
3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid
CID 167844457
4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61201536
3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328776

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid (CID 82323624) is 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid is CC(C)C(=O)N(CCC(=O)O)Cc1ccncc1.
What is the InChIKey of 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is DQVCYPUKOQHRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(2)13(18)15(8-5-12(16)17)9-11-3-6-14-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid?
3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82323624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).